2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

C17H27N3O — CID 74244284

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCc1n[nH]c(C)c1CC(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIInChI=1S/C17H27N3O/c1-11-14(12(2)19-18-11)6-15(21)20-10-17(5)8-13(20)7-16(3,4)9-17/h13H,6-10H2,1-5H3,(H,18,19)/t13-,17-/m1/s1
InChIKeyXBNQIXIBYGAYHW-CXAGYDPISA-N
MW289.42 g/mol
LogP3.00
Rot. Bonds2

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (PubChem CID 74244284) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
PubChem CID74244284
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCc1n[nH]c(C)c1CC(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIInChI=1S/C17H27N3O/c1-11-14(12(2)19-18-11)6-15(21)20-10-17(5)8-13(20)7-16(3,4)9-17/h13H,6-10H2,1-5H3,(H,18,19)/t13-,17-/m1/s1
InChIKeyXBNQIXIBYGAYHW-CXAGYDPISA-N
XLogP3.00
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (CID 74244284) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is Cc1n[nH]c(C)c1CC(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The InChIKey is XBNQIXIBYGAYHW-CXAGYDPISA-N. The full InChI is InChI=1S/C17H27N3O/c1-11-14(12(2)19-18-11)6-15(21)20-10-17(5)8-13(20)7-16(3,4)9-17/h13H,6-10H2,1-5H3,(H,18,19)/t13-,17-/m1/s1.
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone has a molecular weight of 289.42 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is sourced from PubChem (CID 74244284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).